Ergocristinine , CAS No.511-07-9

CAS: 511-07-9 Cat. No.: E929433 EC Number: 208-119-1 PubChem CID: 7067483

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

Canonical Smiles

CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C

IUPAC Name

(6aR,9S)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

InChIKey

HEFIYUQVAZFDEE-NASJTFDLSA-N

INCHI

1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27+,28-,29-,34+,35-/m0/s1

Isomeric SMILES

CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C

Alternate CAS

511-07-9

PubChem CID

7067483

MeSH Entry Terms

12'-hydroxy-2'-(1-methyl)-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione;ergocristine;ergocristine methanesulfonate, (5'alpha)-isomer;ergocristine monomethanesulfonate, (5'alpha);ergocristine monomethanesulfonate, (5'alpha,8alpha)-isomer;ergocristine pho

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Ergoline and derivatives
      • Subclass Lysergic acids and derivatives
        • Level5 Ergopeptines
          • Level6 Ergotamines, dihydroergotamines, and derivatives

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Ergoline and derivatives
• Subclass: Lysergic acids and derivatives
• Intermediate Tree Nodes: Ergopeptines
• Direct Parent: Ergotamines, dihydroergotamines, and derivatives
• Alternative Parents: Hybrid peptides Dipeptides Lysergamides Indoloquinolines Benzoquinolines Quinoline-3-carboxamides Pyrroloquinolines N-acyl-alpha amino acids and derivatives 3-alkylindoles Isoindoles and derivatives Aralkylamines N-alkylpiperazines Oxazolidinones Benzene and substituted derivatives Pyrrolidines Pyrroles Heteroaromatic compounds Tertiary carboxylic acid amides Secondary carboxylic acid amides Orthocarboxylic acid derivatives Trialkylamines Lactams Alkanolamines Oxacyclic compounds Azacyclic compounds Carbonyl compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Ergotamine - Hybrid peptide - Alpha-dipeptide - Lysergic acid amide - Indoloquinoline - Benzoquinoline - Quinoline-3-carboxamide - N-acyl-alpha amino acid or derivatives - Pyrroloquinoline - Quinoline - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Indole or derivatives - Isoindole or derivatives - Aralkylamine - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Benzenoid - Oxazolidinone - Piperazine - Pyrrole - Pyrrolidine - Heteroaromatic compound - Oxazolidine - Tertiary carboxylic acid amide - Carboxamide group - Tertiary amine - Amino acid or derivatives - Lactam - Tertiary aliphatic amine - Secondary carboxylic acid amide - Orthocarboxylic acid derivative - Carboxylic acid derivative - Organoheterocyclic compound - Alkanolamine - Oxacycle - Azacycle - Organooxygen compound - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Amine - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as ergotamines, dihydroergotamines, and derivatives. These are organic compounds containing an ergotamine moiety, which is structurally characterized by a benzyl substituent attached to the piperazine ring of the ergopeptine backbone.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 609.700 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 609.295 Da
• Monoisotopic Mass: 609.295 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 1270.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1